108814318
  -OEChem-06192423243D

 37 38  0     0  0  0  0  0  0999 V2000
    3.4164    1.5457   -0.1709 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0399    0.2272   -0.8185 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.6797    0.2845    1.3544 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595   -0.0461   -0.5142 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3509   -0.0311    0.1911 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.0144   -0.6765    0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4780    0.7611    0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1164   -1.6796    0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7242    0.9501   -0.7946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3083   -1.4401   -0.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1681   -0.8772    1.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4537   -0.3062    0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0621    0.3657   -0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0788   -0.7224    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7940    1.0190    0.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3056   -1.1019   -0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9863    1.5483    0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4979   -0.5728   -0.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8382    0.7524   -0.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3684   -0.8581   -0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2455    1.4841   -0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1811    0.9955    1.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2467   -2.7052    0.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452   -1.5861    1.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4273    0.8277   -1.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1189    1.9649   -0.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1061   -2.1410   -0.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0273   -1.6286   -1.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9379   -0.4418    2.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221   -1.9482    1.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8530   -1.2893    0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763   -1.3790   -0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1456    1.6484    1.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0508   -2.1351   -0.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2524    2.5794    0.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1611   -1.1923   -1.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7668    1.1643   -0.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  5  1  0  0  0  0
  3  5  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  2  0  0  0  0
 16 34  1  0  0  0  0
 17 19  2  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
108814318

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
50
49
44
27
17
43
42
33
21
12
38
22
48
46
30
45
52
53
25
34
3
23
51
29
6
36
41
14
20
37
16
13
4
5
40
47
35
39
8
28
15
2
11
18
31
26
19
10
32
9
7
24

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.57
10 0.3
11 0.14
12 -0.14
13 0.57
14 0.3
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.52
3 -0.52
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.66
5 0.8
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 2 anion
1 3 acceptor
6 12 15 16 17 18 19 rings
6 4 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
8

> <PUBCHEM_CONFORMER_ID>
067C5FEE00000001

> <PUBCHEM_MMFF94_ENERGY>
40.9854

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.527

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 18115327608344629812
11089746 13 18409444804032155656
11128504 68 13110957643539380770
11287383 113 15267060371721422226
11315181 36 18342742931349551977
11401426 45 18411700984870744803
117890 112 18409730647027542608
12236239 1 17988640779086166439
12507557 5 18113904875164376065
13533116 47 18338514132757882594
13675066 3 13767929044060180623
13740256 8 10591753295065051423
1420 363 13110964236082032317
14251718 22 16558746823849128863
14251764 18 17676490574579541443
14341114 176 11025806383787029599
14350574 20 10663814178852885603
14528608 73 18272651250974430070
15527383 91 8286200548415935103
15537594 2 10231757769146440093
15788980 27 18412829092427707339
19489759 90 18272089392201073977
200 152 17988924461986985063
20281389 69 17385441029297787445
20300324 65 18273496780576138401
20511986 3 18341034234519240171
21054139 6 18059564824155123015
21709351 56 18411978083355019597
22950370 63 8935005871117286563
2297311 6 10881398712617251651
23035841 295 9511464428766450285
23402539 116 18410852166167892317
23402655 69 18341331090237899101
23559900 14 18342736355417109352
23590187 156 18202560700777145619
2767999 5 18410290306867223145
300161 21 18272368625610992265
34797466 226 16558752342539355689
351380 180 18413952788715724857
351380 3 9943805573509567501
3545911 37 18410014330266218379
4072396 5 18259978254515345466
441001 317 18060422387521666161
5104073 3 17968947507730433225
5207 217 14045734959137939114
542803 24 18113339712627596669
59755656 215 18200883885684537382
59755656 520 16877659094055857115
6328613 192 18041853916851414756
7226269 152 17967533454441785297
7495541 125 15195277681307695987
9971528 1 18334864870253981806

> <PUBCHEM_SHAPE_MULTIPOLES>
363.44
14.62
1.48
0.94
6.07
0.05
-0.1
-3.08
0.42
-0.68
-0.01
0.07
0
-0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
752.579

> <PUBCHEM_SHAPE_VOLUME>
205.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
